3-[5-[5-(2-aminoethyl)-1-phenylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-[5-[2-(dimethylamino)ethyl]-1-phenylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-4-methylbenzamide

C68H84N16O8S2 — CID 159177756

IUPAC3-[5-[5-(2-aminoethyl)-1-phenylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-[5-[2-(dimethylamino)ethyl]-1-phenylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-4-methylbenzamide
SMILESCOc1c(NC(=O)c2ccc(C)c(N3C=C(c4cnn(-c5ccccc5)c4CCN(C)C)NN3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O.COc1c(NC(=O)c2ccc(C)c(N3C=C(c4cnn(-c5ccccc5)c4CCN)NN3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C35H44N8O4S.C33H40N8O4S/c1-23-14-15-24(34(44)37-28-19-25(35(2,3)4)20-29(33(28)47-7)39-48(8,45)46)18-32(23)42-22-30(38-40-42)27-21-36-43(26-12-10-9-11-13-26)31(27)16-17-41(5)6;1-21-12-13-22(32(42)36-26-17-23(33(2,3)4)18-27(31(26)45-5)38-46(6,43)44)16-30(21)40-20-28(37-39-40)25-19-35-41(29(25)14-15-34)24-10-8-7-9-11-24/h9-15,18-22,38-40H,16-17H2,1-8H3,(H,37,44);7-13,16-20,37-39H,14-15,34H2,1-6H3,(H,36,42)
InChIKeyKMMNKTPROJXHSA-UHFFFAOYSA-N
MW1317.66 g/mol
LogP9.48
Rot. Bonds21

About 3-[5-[5-(2-aminoethyl)-1-phenylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-[5-[2-(dimethylamino)ethyl]-1-phenylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-4-methylbenzamide

3-[5-[5-(2-aminoethyl)-1-phenylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-[5-[2-(dimethylamino)ethyl]-1-phenylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-4-methylbenzamide (PubChem CID 159177756) has the molecular formula C68H84N16O8S2 and a molecular weight of 1317.66 g/mol. Its IUPAC name is 3-[5-[5-(2-aminoethyl)-1-phenylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-[5-[2-(dimethylamino)ethyl]-1-phenylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[5-[5-(2-aminoethyl)-1-phenylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-[5-[2-(dimethylamino)ethyl]-1-phenylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-4-methylbenzamide
PubChem CID159177756
Molecular FormulaC68H84N16O8S2
Molecular Weight1317.66 g/mol
Exact Mass1316.61
IUPAC Name3-[5-[5-(2-aminoethyl)-1-phenylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-[5-[2-(dimethylamino)ethyl]-1-phenylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-4-methylbenzamide
SMILESCOc1c(NC(=O)c2ccc(C)c(N3C=C(c4cnn(-c5ccccc5)c4CCN(C)C)NN3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O.COc1c(NC(=O)c2ccc(C)c(N3C=C(c4cnn(-c5ccccc5)c4CCN)NN3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C35H44N8O4S.C33H40N8O4S/c1-23-14-15-24(34(44)37-28-19-25(35(2,3)4)20-29(33(28)47-7)39-48(8,45)46)18-32(23)42-22-30(38-40-42)27-21-36-43(26-12-10-9-11-13-26)31(27)16-17-41(5)6;1-21-12-13-22(32(42)36-26-17-23(33(2,3)4)18-27(31(26)45-5)38-46(6,43)44)16-30(21)40-20-28(37-39-40)25-19-35-41(29(25)14-15-34)24-10-8-7-9-11-24/h9-15,18-22,38-40H,16-17H2,1-8H3,(H,37,44);7-13,16-20,37-39H,14-15,34H2,1-6H3,(H,36,42)
InChIKeyKMMNKTPROJXHSA-UHFFFAOYSA-N
XLogP9.48
TPSA288.50 Ų
H-Bond Donors9
H-Bond Acceptors20
Rotatable Bonds21
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001317.66
LogP ≤ 59.48
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1020

Analyze 3-[5-[5-(2-aminoethyl)-1-phenylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-[5-[2-(dimethylamino)ethyl]-1-phenylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-4-methylbenzamide with MolForge

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Related Compounds

3-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-phenyl-1,2-dihydrotriazole-5-carboxamide
CID 58784903
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-(1-cyclopropyl-5-pyridin-2-ylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylbenzamide
CID 58861388
3-[4-(5-ethyl-1-phenylpyrazol-4-yl)imidazol-1-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 21097094
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-(2-tert-butyl-3-methylimidazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylbenzamide
CID 58861312
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[5-[3-methyl-2-(2-phenylpropan-2-yl)-4,5-dihydroimidazol-4-yl]-1,2-dihydrotriazol-3-yl]benzamide
CID 71194987
3-[5-(1-cyclopropyl-5-ethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-4-methylbenzamide
CID 58861316
N-[5-tert-butyl-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]-4-methyl-3-(5-pyridin-3-yl-1,2-dihydrotriazol-3-yl)benzamide
CID 58861486
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-[2-[cyclopropyl(hydroxy)methyl]-3-methylimidazol-4-yl]-1,2-dihydrotriazol-3-yl]-4-methylbenzamide
CID 58861349
3-[4-(5-ethyl-1-phenylpyrazol-4-yl)imidazol-1-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-4-methylbenzamide
CID 21097093
benzyl N-[2-[4-[(Z)-1-amino-2-[N-amino-5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylanilino]ethenyl]-1-phenylpyrazol-5-yl]ethyl]carbamate
CID 71012570
3-[5-[2-(4-benzylpiperazin-1-yl)-1-methyl-4,5-dihydroimidazol-4-yl]-1,2-dihydrotriazol-3-yl]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide
CID 71022764
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[5-(3-methyl-2-piperidin-4-yl-3,4-dihydropyrazol-4-yl)-1,2-dihydrotriazol-3-yl]benzamide
CID 58624180

Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-(2-aminoethyl)-1-phenylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-[5-[2-(dimethylamino)ethyl]-1-phenylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-4-methylbenzamide?
The IUPAC name of 3-[5-[5-(2-aminoethyl)-1-phenylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-[5-[2-(dimethylamino)ethyl]-1-phenylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-4-methylbenzamide (CID 159177756) is 3-[5-[5-(2-aminoethyl)-1-phenylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-[5-[2-(dimethylamino)ethyl]-1-phenylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-4-methylbenzamide.
What is the SMILES notation for 3-[5-[5-(2-aminoethyl)-1-phenylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-[5-[2-(dimethylamino)ethyl]-1-phenylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-4-methylbenzamide?
The canonical SMILES for 3-[5-[5-(2-aminoethyl)-1-phenylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-[5-[2-(dimethylamino)ethyl]-1-phenylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-4-methylbenzamide is COc1c(NC(=O)c2ccc(C)c(N3C=C(c4cnn(-c5ccccc5)c4CCN(C)C)NN3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O.COc1c(NC(=O)c2ccc(C)c(N3C=C(c4cnn(-c5ccccc5)c4CCN)NN3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O.
What is the InChIKey of 3-[5-[5-(2-aminoethyl)-1-phenylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-[5-[2-(dimethylamino)ethyl]-1-phenylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-4-methylbenzamide?
The InChIKey is KMMNKTPROJXHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N8O4S.C33H40N8O4S/c1-23-14-15-24(34(44)37-28-19-25(35(2,3)4)20-29(33(28)47-7)39-48(8,45)46)18-32(23)42-22-30(38-40-42)27-21-36-43(26-12-10-9-11-13-26)31(27)16-17-41(5)6;1-21-12-13-22(32(42)36-26-17-23(33(2,3)4)18-27(31(26)45-5)38-46(6,43)44)16-30(21)40-20-28(37-39-40)25-19-35-41(29(25)14-15-34)24-10-8-7-9-11-24/h9-15,18-22,38-40H,16-17H2,1-8H3,(H,37,44);7-13,16-20,37-39H,14-15,34H2,1-6H3,(H,36,42).
What are the key properties of 3-[5-[5-(2-aminoethyl)-1-phenylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-[5-[2-(dimethylamino)ethyl]-1-phenylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-4-methylbenzamide?
3-[5-[5-(2-aminoethyl)-1-phenylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-[5-[2-(dimethylamino)ethyl]-1-phenylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-4-methylbenzamide has a molecular weight of 1317.66 g/mol, XLogP of 9.48, 21 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5-(2-aminoethyl)-1-phenylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-[5-[2-(dimethylamino)ethyl]-1-phenylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-4-methylbenzamide is sourced from PubChem (CID 159177756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).